1-[(1aS,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-bromo-2-pyridinyl)urea

C16H12BrCl2N3O2 — CID 10137462

IUPAC1-[(1aS,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-bromo-2-pyridinyl)urea
SMILESO=C(Nc1ccc(Br)cn1)NC1[C@H]2COc3c(Cl)ccc(Cl)c3[C@@H]12
InChIInChI=1S/C16H12BrCl2N3O2/c17-7-1-4-11(20-5-7)21-16(23)22-14-8-6-24-15-10(19)3-2-9(18)13(15)12(8)14/h1-5,8,12,14H,6H2,(H2,20,21,22,23)/t8-,12-,14?/m0/s1
InChIKeyYODHOLVLHGGVAQ-OVBLWQFYSA-N
MW429.10 g/mol
LogP4.45
Rot. Bonds2

About 1-[(1aS,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-bromo-2-pyridinyl)urea

1-[(1aS,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-bromo-2-pyridinyl)urea (PubChem CID 10137462) has the molecular formula C16H12BrCl2N3O2 and a molecular weight of 429.10 g/mol. Its IUPAC name is 1-[(1aS,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-bromo-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[(1aS,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-bromo-2-pyridinyl)urea
PubChem CID10137462
Molecular FormulaC16H12BrCl2N3O2
Molecular Weight429.10 g/mol
Exact Mass426.95
IUPAC Name1-[(1aS,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-bromo-2-pyridinyl)urea
SMILESO=C(Nc1ccc(Br)cn1)NC1[C@H]2COc3c(Cl)ccc(Cl)c3[C@@H]12
InChIInChI=1S/C16H12BrCl2N3O2/c17-7-1-4-11(20-5-7)21-16(23)22-14-8-6-24-15-10(19)3-2-9(18)13(15)12(8)14/h1-5,8,12,14H,6H2,(H2,20,21,22,23)/t8-,12-,14?/m0/s1
InChIKeyYODHOLVLHGGVAQ-OVBLWQFYSA-N
XLogP4.45
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.10
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1aS,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-bromo-2-pyridinyl)urea?
The IUPAC name of 1-[(1aS,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-bromo-2-pyridinyl)urea (CID 10137462) is 1-[(1aS,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-bromo-2-pyridinyl)urea.
What is the SMILES notation for 1-[(1aS,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-bromo-2-pyridinyl)urea?
The canonical SMILES for 1-[(1aS,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-bromo-2-pyridinyl)urea is O=C(Nc1ccc(Br)cn1)NC1[C@H]2COc3c(Cl)ccc(Cl)c3[C@@H]12.
What is the InChIKey of 1-[(1aS,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-bromo-2-pyridinyl)urea?
The InChIKey is YODHOLVLHGGVAQ-OVBLWQFYSA-N. The full InChI is InChI=1S/C16H12BrCl2N3O2/c17-7-1-4-11(20-5-7)21-16(23)22-14-8-6-24-15-10(19)3-2-9(18)13(15)12(8)14/h1-5,8,12,14H,6H2,(H2,20,21,22,23)/t8-,12-,14?/m0/s1.
What are the key properties of 1-[(1aS,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-bromo-2-pyridinyl)urea?
1-[(1aS,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-bromo-2-pyridinyl)urea has a molecular weight of 429.10 g/mol, XLogP of 4.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1aS,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-bromo-2-pyridinyl)urea is sourced from PubChem (CID 10137462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).