(1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[4-(3-fluorophenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C38H40FN7O8S — CID 51035614

IUPAC(1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[4-(3-fluorophenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4cccc(F)c4)nc4c3oc3ncccc34)CN2C1=O
InChIInChI=1S/C38H40FN7O8S/c1-21(47)41-28-13-6-4-2-3-5-10-23-19-38(23,37(50)45-55(51,52)26-14-15-26)44-33(48)29-18-25(20-46(29)36(28)49)53-35-31-30(27-12-8-16-40-34(27)54-31)42-32(43-35)22-9-7-11-24(39)17-22/h5,7-12,16-17,23,25-26,28-29H,2-4,6,13-15,18-20H2,1H3,(H,41,47)(H,44,48)(H,45,50)/b10-5-/t23-,25-,28+,29+,38-/m1/s1
InChIKeyZCOBRQJUKFAUFT-HTWHKRBISA-N
MW773.84 g/mol
LogP3.43
Rot. Bonds7

About (1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[4-(3-fluorophenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[4-(3-fluorophenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 51035614) has the molecular formula C38H40FN7O8S and a molecular weight of 773.84 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[4-(3-fluorophenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[4-(3-fluorophenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID51035614
Molecular FormulaC38H40FN7O8S
Molecular Weight773.84 g/mol
Exact Mass773.26
IUPAC Name(1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[4-(3-fluorophenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4cccc(F)c4)nc4c3oc3ncccc34)CN2C1=O
InChIInChI=1S/C38H40FN7O8S/c1-21(47)41-28-13-6-4-2-3-5-10-23-19-38(23,37(50)45-55(51,52)26-14-15-26)44-33(48)29-18-25(20-46(29)36(28)49)53-35-31-30(27-12-8-16-40-34(27)54-31)42-32(43-35)22-9-7-11-24(39)17-22/h5,7-12,16-17,23,25-26,28-29H,2-4,6,13-15,18-20H2,1H3,(H,41,47)(H,44,48)(H,45,50)/b10-5-/t23-,25-,28+,29+,38-/m1/s1
InChIKeyZCOBRQJUKFAUFT-HTWHKRBISA-N
XLogP3.43
TPSA202.79 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.84
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[4-(3-fluorophenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[4-(3-fluorophenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[4-(3-fluorophenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 51035614) is (1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[4-(3-fluorophenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[4-(3-fluorophenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[4-(3-fluorophenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4cccc(F)c4)nc4c3oc3ncccc34)CN2C1=O.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[4-(3-fluorophenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is ZCOBRQJUKFAUFT-HTWHKRBISA-N. The full InChI is InChI=1S/C38H40FN7O8S/c1-21(47)41-28-13-6-4-2-3-5-10-23-19-38(23,37(50)45-55(51,52)26-14-15-26)44-33(48)29-18-25(20-46(29)36(28)49)53-35-31-30(27-12-8-16-40-34(27)54-31)42-32(43-35)22-9-7-11-24(39)17-22/h5,7-12,16-17,23,25-26,28-29H,2-4,6,13-15,18-20H2,1H3,(H,41,47)(H,44,48)(H,45,50)/b10-5-/t23-,25-,28+,29+,38-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[4-(3-fluorophenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[4-(3-fluorophenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 773.84 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[4-(3-fluorophenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 51035614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).