methyl N-[(14S)-14-[[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]amino]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate

C29H31ClFN7O4 — CID 129199860

IUPACmethyl N-[(14S)-14-[[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]amino]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)C(C)CCC[C@H](NC(=O)/C(N)=C/N(N)c1cccc(Cl)c1F)c1ccnc-2c1
InChIInChI=1S/C29H31ClFN7O4/c1-16-5-3-7-22(36-28(40)21(32)15-38(33)25-8-4-6-20(30)26(25)31)17-11-12-34-23(13-17)19-10-9-18(35-29(41)42-2)14-24(19)37-27(16)39/h4,6,8-16,22H,3,5,7,32-33H2,1-2H3,(H,35,41)(H,36,40)(H,37,39)/b21-15-/t16?,22-/m0/s1
InChIKeyZIKJBOZVUWMTPU-IWSNCAFPSA-N
MW596.06 g/mol
LogP4.82
Rot. Bonds5

About methyl N-[(14S)-14-[[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]amino]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate

methyl N-[(14S)-14-[[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]amino]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate (PubChem CID 129199860) has the molecular formula C29H31ClFN7O4 and a molecular weight of 596.06 g/mol. Its IUPAC name is methyl N-[(14S)-14-[[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]amino]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(14S)-14-[[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]amino]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
PubChem CID129199860
Molecular FormulaC29H31ClFN7O4
Molecular Weight596.06 g/mol
Exact Mass595.21
IUPAC Namemethyl N-[(14S)-14-[[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]amino]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)C(C)CCC[C@H](NC(=O)/C(N)=C/N(N)c1cccc(Cl)c1F)c1ccnc-2c1
InChIInChI=1S/C29H31ClFN7O4/c1-16-5-3-7-22(36-28(40)21(32)15-38(33)25-8-4-6-20(30)26(25)31)17-11-12-34-23(13-17)19-10-9-18(35-29(41)42-2)14-24(19)37-27(16)39/h4,6,8-16,22H,3,5,7,32-33H2,1-2H3,(H,35,41)(H,36,40)(H,37,39)/b21-15-/t16?,22-/m0/s1
InChIKeyZIKJBOZVUWMTPU-IWSNCAFPSA-N
XLogP4.82
TPSA164.70 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.06
LogP ≤ 54.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl N-[(14S)-14-[[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]amino]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(14S)-14-[[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]amino]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[(14S)-14-[[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]amino]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate (CID 129199860) is methyl N-[(14S)-14-[[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]amino]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(14S)-14-[[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]amino]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(14S)-14-[[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]amino]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)C(C)CCC[C@H](NC(=O)/C(N)=C/N(N)c1cccc(Cl)c1F)c1ccnc-2c1.
What is the InChIKey of methyl N-[(14S)-14-[[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]amino]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?
The InChIKey is ZIKJBOZVUWMTPU-IWSNCAFPSA-N. The full InChI is InChI=1S/C29H31ClFN7O4/c1-16-5-3-7-22(36-28(40)21(32)15-38(33)25-8-4-6-20(30)26(25)31)17-11-12-34-23(13-17)19-10-9-18(35-29(41)42-2)14-24(19)37-27(16)39/h4,6,8-16,22H,3,5,7,32-33H2,1-2H3,(H,35,41)(H,36,40)(H,37,39)/b21-15-/t16?,22-/m0/s1.
What are the key properties of methyl N-[(14S)-14-[[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]amino]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?
methyl N-[(14S)-14-[[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]amino]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate has a molecular weight of 596.06 g/mol, XLogP of 4.82, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(14S)-14-[[(Z)-2-amino-3-(N-amino-3-chloro-2-fluoroanilino)prop-2-enoyl]amino]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate is sourced from PubChem (CID 129199860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).