[2-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]amino]-2-oxoethyl]phosphonic acid

C29H29BrClFN3O6P — CID 118236103

IUPAC[2-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]amino]-2-oxoethyl]phosphonic acid
SMILESC[C@@H]1CCC[C@H](N(CCC(=O)c2c(Br)ccc(Cl)c2F)C(=O)CP(=O)(O)O)c2cc(ccn2)-c2ccccc2NC1=O
InChIInChI=1S/C29H29BrClFN3O6P/c1-17-5-4-8-24(23-15-18(11-13-33-23)19-6-2-3-7-22(19)34-29(17)38)35(26(37)16-42(39,40)41)14-12-25(36)27-20(30)9-10-21(31)28(27)32/h2-3,6-7,9-11,13,15,17,24H,4-5,8,12,14,16H2,1H3,(H,34,38)(H2,39,40,41)/t17-,24+/m1/s1
InChIKeyHJKPXXCWIBHEPI-OSPHWJPCSA-N
MW680.90 g/mol
LogP6.38
Rot. Bonds7

About [2-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]amino]-2-oxoethyl]phosphonic acid

[2-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]amino]-2-oxoethyl]phosphonic acid (PubChem CID 118236103) has the molecular formula C29H29BrClFN3O6P and a molecular weight of 680.90 g/mol. Its IUPAC name is [2-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]amino]-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]amino]-2-oxoethyl]phosphonic acid
PubChem CID118236103
Molecular FormulaC29H29BrClFN3O6P
Molecular Weight680.90 g/mol
Exact Mass679.06
IUPAC Name[2-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]amino]-2-oxoethyl]phosphonic acid
SMILESC[C@@H]1CCC[C@H](N(CCC(=O)c2c(Br)ccc(Cl)c2F)C(=O)CP(=O)(O)O)c2cc(ccn2)-c2ccccc2NC1=O
InChIInChI=1S/C29H29BrClFN3O6P/c1-17-5-4-8-24(23-15-18(11-13-33-23)19-6-2-3-7-22(19)34-29(17)38)35(26(37)16-42(39,40)41)14-12-25(36)27-20(30)9-10-21(31)28(27)32/h2-3,6-7,9-11,13,15,17,24H,4-5,8,12,14,16H2,1H3,(H,34,38)(H2,39,40,41)/t17-,24+/m1/s1
InChIKeyHJKPXXCWIBHEPI-OSPHWJPCSA-N
XLogP6.38
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.90
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]amino]-2-oxoethyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]amino]-2-oxoethyl]phosphonic acid?
The IUPAC name of [2-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]amino]-2-oxoethyl]phosphonic acid (CID 118236103) is [2-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]amino]-2-oxoethyl]phosphonic acid.
What is the SMILES notation for [2-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]amino]-2-oxoethyl]phosphonic acid?
The canonical SMILES for [2-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]amino]-2-oxoethyl]phosphonic acid is C[C@@H]1CCC[C@H](N(CCC(=O)c2c(Br)ccc(Cl)c2F)C(=O)CP(=O)(O)O)c2cc(ccn2)-c2ccccc2NC1=O.
What is the InChIKey of [2-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]amino]-2-oxoethyl]phosphonic acid?
The InChIKey is HJKPXXCWIBHEPI-OSPHWJPCSA-N. The full InChI is InChI=1S/C29H29BrClFN3O6P/c1-17-5-4-8-24(23-15-18(11-13-33-23)19-6-2-3-7-22(19)34-29(17)38)35(26(37)16-42(39,40)41)14-12-25(36)27-20(30)9-10-21(31)28(27)32/h2-3,6-7,9-11,13,15,17,24H,4-5,8,12,14,16H2,1H3,(H,34,38)(H2,39,40,41)/t17-,24+/m1/s1.
What are the key properties of [2-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]amino]-2-oxoethyl]phosphonic acid?
[2-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]amino]-2-oxoethyl]phosphonic acid has a molecular weight of 680.90 g/mol, XLogP of 6.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]amino]-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 118236103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).