[1-[[(4R)-2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-(9H-fluoren-9-yl)-1-oxopropan-2-yl]carbamic acid

C35H30BrN5O6 — CID 67148511

IUPAC[1-[[(4R)-2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-(9H-fluoren-9-yl)-1-oxopropan-2-yl]carbamic acid
SMILESCOc1cc([C@H]2C(C#N)=C(N)Oc3c2ccc(NC(=O)C(CC2c4ccccc4-c4ccccc42)NC(=O)O)c3N)cc(Br)c1OC
InChIInChI=1S/C35H30BrN5O6/c1-45-28-14-17(13-25(36)32(28)46-2)29-22-11-12-26(30(38)31(22)47-33(39)24(29)16-37)40-34(42)27(41-35(43)44)15-23-20-9-5-3-7-18(20)19-8-4-6-10-21(19)23/h3-14,23,27,29,41H,15,38-39H2,1-2H3,(H,40,42)(H,43,44)/t27?,29-/m1/s1
InChIKeyQIDVBMVGAQVEKK-ZBAATNBSSA-N
MW696.56 g/mol
LogP6.04
Rot. Bonds8

About [1-[[(4R)-2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-(9H-fluoren-9-yl)-1-oxopropan-2-yl]carbamic acid

[1-[[(4R)-2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-(9H-fluoren-9-yl)-1-oxopropan-2-yl]carbamic acid (PubChem CID 67148511) has the molecular formula C35H30BrN5O6 and a molecular weight of 696.56 g/mol. Its IUPAC name is [1-[[(4R)-2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-(9H-fluoren-9-yl)-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[(4R)-2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-(9H-fluoren-9-yl)-1-oxopropan-2-yl]carbamic acid
PubChem CID67148511
Molecular FormulaC35H30BrN5O6
Molecular Weight696.56 g/mol
Exact Mass695.14
IUPAC Name[1-[[(4R)-2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-(9H-fluoren-9-yl)-1-oxopropan-2-yl]carbamic acid
SMILESCOc1cc([C@H]2C(C#N)=C(N)Oc3c2ccc(NC(=O)C(CC2c4ccccc4-c4ccccc42)NC(=O)O)c3N)cc(Br)c1OC
InChIInChI=1S/C35H30BrN5O6/c1-45-28-14-17(13-25(36)32(28)46-2)29-22-11-12-26(30(38)31(22)47-33(39)24(29)16-37)40-34(42)27(41-35(43)44)15-23-20-9-5-3-7-18(20)19-8-4-6-10-21(19)23/h3-14,23,27,29,41H,15,38-39H2,1-2H3,(H,40,42)(H,43,44)/t27?,29-/m1/s1
InChIKeyQIDVBMVGAQVEKK-ZBAATNBSSA-N
XLogP6.04
TPSA181.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.56
LogP ≤ 56.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-[[(4R)-2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-(9H-fluoren-9-yl)-1-oxopropan-2-yl]carbamic acid with MolForge

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Related Compounds

[2-amino-3-[[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-oxopropyl] acetate
CID 59704207
(2S)-2,6-diamino-N-[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]hexanamide
CID 143605920
N-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]-2-chloroacetamide
CID 10205969
(4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1281946
2-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4,7-dihydropyrano[2,3-e]indol-9-yl]acetamide
CID 69002066
ethyl (4R)-6-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1096082
(4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 51688662
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 69083077
2-amino-N-[8-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-2-imino-3,4-dihydrochromen-7-yl]acetamide
CID 91288235
(4R)-2-amino-6-chloro-4-(3,4,5-trimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1025854
2-amino-4-(2-bromo-4,5-dimethoxyphenyl)-8-ethenyl-7-(methylamino)-4H-chromene-3-carbonitrile
CID 10203731
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] (E)-3-phenylprop-2-enoate
CID 19123446

Frequently Asked Questions

What is the IUPAC name of [1-[[(4R)-2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-(9H-fluoren-9-yl)-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [1-[[(4R)-2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-(9H-fluoren-9-yl)-1-oxopropan-2-yl]carbamic acid (CID 67148511) is [1-[[(4R)-2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-(9H-fluoren-9-yl)-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[[(4R)-2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-(9H-fluoren-9-yl)-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [1-[[(4R)-2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-(9H-fluoren-9-yl)-1-oxopropan-2-yl]carbamic acid is COc1cc([C@H]2C(C#N)=C(N)Oc3c2ccc(NC(=O)C(CC2c4ccccc4-c4ccccc42)NC(=O)O)c3N)cc(Br)c1OC.
What is the InChIKey of [1-[[(4R)-2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-(9H-fluoren-9-yl)-1-oxopropan-2-yl]carbamic acid?
The InChIKey is QIDVBMVGAQVEKK-ZBAATNBSSA-N. The full InChI is InChI=1S/C35H30BrN5O6/c1-45-28-14-17(13-25(36)32(28)46-2)29-22-11-12-26(30(38)31(22)47-33(39)24(29)16-37)40-34(42)27(41-35(43)44)15-23-20-9-5-3-7-18(20)19-8-4-6-10-21(19)23/h3-14,23,27,29,41H,15,38-39H2,1-2H3,(H,40,42)(H,43,44)/t27?,29-/m1/s1.
What are the key properties of [1-[[(4R)-2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-(9H-fluoren-9-yl)-1-oxopropan-2-yl]carbamic acid?
[1-[[(4R)-2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-(9H-fluoren-9-yl)-1-oxopropan-2-yl]carbamic acid has a molecular weight of 696.56 g/mol, XLogP of 6.04, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(4R)-2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-(9H-fluoren-9-yl)-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 67148511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).