5-chloro-6-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine

C30H32Cl2FN7O2 — CID 164943212

IUPAC5-chloro-6-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine
SMILESC=C1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5nc(N)cc(C)c5Cl)c(F)c4n2)OC[C@@H]2[C@@H]4CC[C@H](CN32)N4)C1
InChIInChI=1S/C30H32Cl2FN7O2/c1-14-9-30(6-3-7-39(30)10-14)13-42-29-37-26-21-27(23(32)20(24(26)33)25-22(31)15(2)8-19(34)36-25)41-12-18-17-5-4-16(35-17)11-40(18)28(21)38-29/h8,16-18,35H,1,3-7,9-13H2,2H3,(H2,34,36)/t16-,17+,18-,30+/m1/s1
InChIKeyXCHHVOXWBMDNMK-RGLODSGSSA-N
MW612.54 g/mol
LogP4.90
Rot. Bonds4

About 5-chloro-6-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine

5-chloro-6-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine (PubChem CID 164943212) has the molecular formula C30H32Cl2FN7O2 and a molecular weight of 612.54 g/mol. Its IUPAC name is 5-chloro-6-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine.

Molecular Properties

Compound Name5-chloro-6-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine
PubChem CID164943212
Molecular FormulaC30H32Cl2FN7O2
Molecular Weight612.54 g/mol
Exact Mass611.20
IUPAC Name5-chloro-6-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine
SMILESC=C1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5nc(N)cc(C)c5Cl)c(F)c4n2)OC[C@@H]2[C@@H]4CC[C@H](CN32)N4)C1
InChIInChI=1S/C30H32Cl2FN7O2/c1-14-9-30(6-3-7-39(30)10-14)13-42-29-37-26-21-27(23(32)20(24(26)33)25-22(31)15(2)8-19(34)36-25)41-12-18-17-5-4-16(35-17)11-40(18)28(21)38-29/h8,16-18,35H,1,3-7,9-13H2,2H3,(H2,34,36)/t16-,17+,18-,30+/m1/s1
InChIKeyXCHHVOXWBMDNMK-RGLODSGSSA-N
XLogP4.90
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.54
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-chloro-6-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine with MolForge

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Related Compounds

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CID 170595330
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CID 170595396
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CID 170677458
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CID 170677465
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CID 172439018
CID 172439018

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine?
The IUPAC name of 5-chloro-6-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine (CID 164943212) is 5-chloro-6-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine.
What is the SMILES notation for 5-chloro-6-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine?
The canonical SMILES for 5-chloro-6-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine is C=C1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5nc(N)cc(C)c5Cl)c(F)c4n2)OC[C@@H]2[C@@H]4CC[C@H](CN32)N4)C1.
What is the InChIKey of 5-chloro-6-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine?
The InChIKey is XCHHVOXWBMDNMK-RGLODSGSSA-N. The full InChI is InChI=1S/C30H32Cl2FN7O2/c1-14-9-30(6-3-7-39(30)10-14)13-42-29-37-26-21-27(23(32)20(24(26)33)25-22(31)15(2)8-19(34)36-25)41-12-18-17-5-4-16(35-17)11-40(18)28(21)38-29/h8,16-18,35H,1,3-7,9-13H2,2H3,(H2,34,36)/t16-,17+,18-,30+/m1/s1.
What are the key properties of 5-chloro-6-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine?
5-chloro-6-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine has a molecular weight of 612.54 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine is sourced from PubChem (CID 164943212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).