CID 156818894

C30H28FIN3O4- — CID 156818894

IUPAC—
SMILESC[C@@]1(F)COCc2ccc(C(=O)NCC3=C[I-]C=c4ccc(-c5cccc(C6(O)CCOC6)n5)nc4=C3)cc21
InChIInChI=1S/C30H28FIN3O4/c1-29(31)17-39-16-22-6-5-20(12-23(22)29)28(36)33-15-19-11-26-21(14-32-13-19)7-8-25(34-26)24-3-2-4-27(35-24)30(37)9-10-38-18-30/h2-8,11-14,37H,9-10,15-18H2,1H3,(H,33,36)/q-1/t29-,30?/m1/s1
InChIKeyHNUNQDXQTQVMSX-IDCGIGBZSA-N
MW640.47 g/mol
LogP-0.60
Rot. Bonds5

About CID 156818894

CID 156818894 (PubChem CID 156818894) has the molecular formula C30H28FIN3O4- and a molecular weight of 640.47 g/mol.

Molecular Properties

Compound NameCID 156818894
PubChem CID156818894
Molecular FormulaC30H28FIN3O4-
Molecular Weight640.47 g/mol
Exact Mass640.11
IUPAC Name—
SMILESC[C@@]1(F)COCc2ccc(C(=O)NCC3=C[I-]C=c4ccc(-c5cccc(C6(O)CCOC6)n5)nc4=C3)cc21
InChIInChI=1S/C30H28FIN3O4/c1-29(31)17-39-16-22-6-5-20(12-23(22)29)28(36)33-15-19-11-26-21(14-32-13-19)7-8-25(34-26)24-3-2-4-27(35-24)30(37)9-10-38-18-30/h2-8,11-14,37H,9-10,15-18H2,1H3,(H,33,36)/q-1/t29-,30?/m1/s1
InChIKeyHNUNQDXQTQVMSX-IDCGIGBZSA-N
XLogP-0.60
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.47
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-fluoro-N-[[2-[6-(3-hydroxyoxolan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723522
N-[2-[[4-[3-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 175371472
(4S)-N-[[2-[2-(azetidin-1-yl)pyrimidin-4-yl]pyrido[3,4-b]pyrazin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723558
(4R)-4-cyano-4-methyl-N-[2-[[4-[6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,3-dihydroisochromene-6-carboxamide
CID 166521631
(4S)-N-[[2-[2-(azetidin-1-yl)pyrimidin-4-yl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723651
CID 156819384
CID 156819384
(4R)-4-cyano-4-methyl-N-[[2-(6-morpholin-4-yl-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 168723825
(4S)-4-fluoro-N-[[6-(3-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723789
(4R)-4-cyano-4-methyl-N-[[2-(2-morpholin-4-ylpyrimidin-4-yl)-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 168723485
(4R)-4-cyano-4-methyl-N-[[2-(1-propan-2-ylindol-4-yl)-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 168723753
(4R)-4-cyano-N-[[2-[1-(2,2-difluoroethyl)indol-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723643
(4R)-4-cyano-4-methyl-N-[[2-[2-(oxan-4-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 168723718

Frequently Asked Questions

What is the IUPAC name of CID 156818894?
The IUPAC name of CID 156818894 (CID 156818894) is not available.
What is the SMILES notation for CID 156818894?
The canonical SMILES for CID 156818894 is C[C@@]1(F)COCc2ccc(C(=O)NCC3=C[I-]C=c4ccc(-c5cccc(C6(O)CCOC6)n5)nc4=C3)cc21.
What is the InChIKey of CID 156818894?
The InChIKey is HNUNQDXQTQVMSX-IDCGIGBZSA-N. The full InChI is InChI=1S/C30H28FIN3O4/c1-29(31)17-39-16-22-6-5-20(12-23(22)29)28(36)33-15-19-11-26-21(14-32-13-19)7-8-25(34-26)24-3-2-4-27(35-24)30(37)9-10-38-18-30/h2-8,11-14,37H,9-10,15-18H2,1H3,(H,33,36)/q-1/t29-,30?/m1/s1.
What are the key properties of CID 156818894?
CID 156818894 has a molecular weight of 640.47 g/mol, XLogP of -0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156818894 is sourced from PubChem (CID 156818894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).