(2R,11S)-N-[(2S)-1-[(2-chloro-6-fluorophenyl)methylamino]-1-oxopropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

C29H24ClFN4O3 — CID 95373586

IUPAC(2R,11S)-N-[(2S)-1-[(2-chloro-6-fluorophenyl)methylamino]-1-oxopropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N21)C(=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C29H24ClFN4O3/c1-15(27(36)32-14-20-21(30)10-6-11-22(20)31)33-28(37)24-13-19-16-7-4-5-12-23(16)34-25(19)26-17-8-2-3-9-18(17)29(38)35(24)26/h2-12,15,24,26,34H,13-14H2,1H3,(H,32,36)(H,33,37)/t15-,24-,26+/m0/s1
InChIKeyZCBIOYOGFXHOAY-TYFWRAIDSA-N
MW530.99 g/mol
LogP4.25
Rot. Bonds5

About (2R,11S)-N-[(2S)-1-[(2-chloro-6-fluorophenyl)methylamino]-1-oxopropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

(2R,11S)-N-[(2S)-1-[(2-chloro-6-fluorophenyl)methylamino]-1-oxopropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide (PubChem CID 95373586) has the molecular formula C29H24ClFN4O3 and a molecular weight of 530.99 g/mol. Its IUPAC name is (2R,11S)-N-[(2S)-1-[(2-chloro-6-fluorophenyl)methylamino]-1-oxopropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide.

Molecular Properties

Compound Name(2R,11S)-N-[(2S)-1-[(2-chloro-6-fluorophenyl)methylamino]-1-oxopropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
PubChem CID95373586
Molecular FormulaC29H24ClFN4O3
Molecular Weight530.99 g/mol
Exact Mass530.15
IUPAC Name(2R,11S)-N-[(2S)-1-[(2-chloro-6-fluorophenyl)methylamino]-1-oxopropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N21)C(=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C29H24ClFN4O3/c1-15(27(36)32-14-20-21(30)10-6-11-22(20)31)33-28(37)24-13-19-16-7-4-5-12-23(16)34-25(19)26-17-8-2-3-9-18(17)29(38)35(24)26/h2-12,15,24,26,34H,13-14H2,1H3,(H,32,36)(H,33,37)/t15-,24-,26+/m0/s1
InChIKeyZCBIOYOGFXHOAY-TYFWRAIDSA-N
XLogP4.25
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.99
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (2R,11S)-N-[(2S)-1-[(2-chloro-6-fluorophenyl)methylamino]-1-oxopropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,11S)-N-[(2S)-1-[(2-chloro-6-fluorophenyl)methylamino]-1-oxopropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?
The IUPAC name of (2R,11S)-N-[(2S)-1-[(2-chloro-6-fluorophenyl)methylamino]-1-oxopropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide (CID 95373586) is (2R,11S)-N-[(2S)-1-[(2-chloro-6-fluorophenyl)methylamino]-1-oxopropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide.
What is the SMILES notation for (2R,11S)-N-[(2S)-1-[(2-chloro-6-fluorophenyl)methylamino]-1-oxopropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?
The canonical SMILES for (2R,11S)-N-[(2S)-1-[(2-chloro-6-fluorophenyl)methylamino]-1-oxopropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide is C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N21)C(=O)NCc1c(F)cccc1Cl.
What is the InChIKey of (2R,11S)-N-[(2S)-1-[(2-chloro-6-fluorophenyl)methylamino]-1-oxopropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?
The InChIKey is ZCBIOYOGFXHOAY-TYFWRAIDSA-N. The full InChI is InChI=1S/C29H24ClFN4O3/c1-15(27(36)32-14-20-21(30)10-6-11-22(20)31)33-28(37)24-13-19-16-7-4-5-12-23(16)34-25(19)26-17-8-2-3-9-18(17)29(38)35(24)26/h2-12,15,24,26,34H,13-14H2,1H3,(H,32,36)(H,33,37)/t15-,24-,26+/m0/s1.
What are the key properties of (2R,11S)-N-[(2S)-1-[(2-chloro-6-fluorophenyl)methylamino]-1-oxopropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?
(2R,11S)-N-[(2S)-1-[(2-chloro-6-fluorophenyl)methylamino]-1-oxopropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide has a molecular weight of 530.99 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11S)-N-[(2S)-1-[(2-chloro-6-fluorophenyl)methylamino]-1-oxopropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide is sourced from PubChem (CID 95373586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).