(4Z,7S,10S)-4-ethylidene-16-fluoro-10-[(E)-pent-1-enyl]-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone;(4Z,7S,10S)-4-ethylidene-16-fluoro-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone — IUPAC name, SMILES, InChIKey & properties

Name: (4Z,7S,10S)-4-ethylidene-16-fluoro-10-[(E)-pent-1-enyl]-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone;(4Z,7S,10S)-4-ethylidene-16-fluoro-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (4Z,7S,10S)-4-ethylidene-16-fluoro-10-[(E)-pent-1-enyl]-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone;(4Z,7S,10S)-4-ethylidene-16-fluoro-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone

(4Z,7S,10S)-4-ethylidene-16-fluoro-10-[(E)-pent-1-enyl]-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone;(4Z,7S,10S)-4-ethylidene-16-fluoro-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone (PubChem CID 159999301) has the molecular formula C47H60F2N8O10S and a molecular weight of 967.11 g/mol. Its IUPAC name is (4Z,7S,10S)-4-ethylidene-16-fluoro-10-[(E)-pent-1-enyl]-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone;(4Z,7S,10S)-4-ethylidene-16-fluoro-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone.

Molecular Properties

Compound Name	(4Z,7S,10S)-4-ethylidene-16-fluoro-10-[(E)-pent-1-enyl]-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone;(4Z,7S,10S)-4-ethylidene-16-fluoro-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone
PubChem CID	159999301
Molecular Formula	C47H60F2N8O10S
Molecular Weight	967.11 g/mol
Exact Mass	966.41
IUPAC Name	(4Z,7S,10S)-4-ethylidene-16-fluoro-10-[(E)-pent-1-enyl]-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone;(4Z,7S,10S)-4-ethylidene-16-fluoro-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone
SMILES	C/C=C1\NC(=O)c2ccc(F)c(n2)CNC(=O)C[C@@H](/C=C/CCC)OC(=O)[C@H](C(C)C)NC1=O.C/C=C1\NC(=O)c2ccc(F)c(n2)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChI	InChI=1S/C24H31FN4O5.C23H29FN4O5S/c1-5-7-8-9-15-12-20(30)26-13-19-16(25)10-11-18(27-19)23(32)28-17(6-2)22(31)29-21(14(3)4)24(33)34-15;1-4-16-21(30)28-20(13(2)3)23(32)33-14(7-5-6-10-34)11-19(29)25-12-18-15(24)8-9-17(26-18)22(31)27-16/h6,8-11,14-15,21H,5,7,12-13H2,1-4H3,(H,26,30)(H,28,32)(H,29,31);4-5,7-9,13-14,20,34H,6,10-12H2,1-3H3,(H,25,29)(H,27,31)(H,28,30)/b9-8+,17-6-;7-5+,16-4-/t15-,21+;14-,20+/m11/s1
InChIKey	OHYNUBKUOBWCAN-ZFWKDRLWSA-N
XLogP	4.09
TPSA	252.98 Å²
H-Bond Donors	7
H-Bond Acceptors	13
Rotatable Bonds	8
Heavy Atoms	68
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.11
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4Z,7S,10S)-4-ethylidene-16-fluoro-10-[(E)-pent-1-enyl]-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone;(4Z,7S,10S)-4-ethylidene-16-fluoro-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z,7S,10S)-4-ethylidene-16-fluoro-10-[(E)-pent-1-enyl]-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone;(4Z,7S,10S)-4-ethylidene-16-fluoro-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone?

The IUPAC name of (4Z,7S,10S)-4-ethylidene-16-fluoro-10-[(E)-pent-1-enyl]-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone;(4Z,7S,10S)-4-ethylidene-16-fluoro-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone (CID 159999301) is (4Z,7S,10S)-4-ethylidene-16-fluoro-10-[(E)-pent-1-enyl]-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone;(4Z,7S,10S)-4-ethylidene-16-fluoro-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone.

What is the SMILES notation for (4Z,7S,10S)-4-ethylidene-16-fluoro-10-[(E)-pent-1-enyl]-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone;(4Z,7S,10S)-4-ethylidene-16-fluoro-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone?

The canonical SMILES for (4Z,7S,10S)-4-ethylidene-16-fluoro-10-[(E)-pent-1-enyl]-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone;(4Z,7S,10S)-4-ethylidene-16-fluoro-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone is C/C=C1\NC(=O)c2ccc(F)c(n2)CNC(=O)C[C@@H](/C=C/CCC)OC(=O)[C@H](C(C)C)NC1=O.C/C=C1\NC(=O)c2ccc(F)c(n2)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O.

What is the InChIKey of (4Z,7S,10S)-4-ethylidene-16-fluoro-10-[(E)-pent-1-enyl]-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone;(4Z,7S,10S)-4-ethylidene-16-fluoro-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone?

The InChIKey is OHYNUBKUOBWCAN-ZFWKDRLWSA-N. The full InChI is InChI=1S/C24H31FN4O5.C23H29FN4O5S/c1-5-7-8-9-15-12-20(30)26-13-19-16(25)10-11-18(27-19)23(32)28-17(6-2)22(31)29-21(14(3)4)24(33)34-15;1-4-16-21(30)28-20(13(2)3)23(32)33-14(7-5-6-10-34)11-19(29)25-12-18-15(24)8-9-17(26-18)22(31)27-16/h6,8-11,14-15,21H,5,7,12-13H2,1-4H3,(H,26,30)(H,28,32)(H,29,31);4-5,7-9,13-14,20,34H,6,10-12H2,1-3H3,(H,25,29)(H,27,31)(H,28,30)/b9-8+,17-6-;7-5+,16-4-/t15-,21+;14-,20+/m11/s1.

What are the key properties of (4Z,7S,10S)-4-ethylidene-16-fluoro-10-[(E)-pent-1-enyl]-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone;(4Z,7S,10S)-4-ethylidene-16-fluoro-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone?

Where does this data come from?

All data for (4Z,7S,10S)-4-ethylidene-16-fluoro-10-[(E)-pent-1-enyl]-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone;(4Z,7S,10S)-4-ethylidene-16-fluoro-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone is sourced from PubChem (CID 159999301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).